sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride

C24H31N2NaO4 — CID 173345969

IUPACsodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride
SMILESCN(C)CCCCCOc1ccc(C=CC(=O)Nc2cccc3c2OCCO3)cc1.[H-].[Na+]
InChIInChI=1S/C24H30N2O4.Na.H/c1-26(2)15-4-3-5-16-28-20-12-9-19(10-13-20)11-14-23(27)25-21-7-6-8-22-24(21)30-18-17-29-22;;/h6-14H,3-5,15-18H2,1-2H3,(H,25,27);;/q;+1;-1
InChIKeyDAQVRYLIKOLCPB-UHFFFAOYSA-N
MW434.51 g/mol
LogP1.34
Rot. Bonds10

About sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride

sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride (PubChem CID 173345969) has the molecular formula C24H31N2NaO4 and a molecular weight of 434.51 g/mol. Its IUPAC name is sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride.

Molecular Properties

Compound Namesodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride
PubChem CID173345969
Molecular FormulaC24H31N2NaO4
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Namesodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride
SMILESCN(C)CCCCCOc1ccc(C=CC(=O)Nc2cccc3c2OCCO3)cc1.[H-].[Na+]
InChIInChI=1S/C24H30N2O4.Na.H/c1-26(2)15-4-3-5-16-28-20-12-9-19(10-13-20)11-14-23(27)25-21-7-6-8-22-24(21)30-18-17-29-22;;/h6-14H,3-5,15-18H2,1-2H3,(H,25,27);;/q;+1;-1
InChIKeyDAQVRYLIKOLCPB-UHFFFAOYSA-N
XLogP1.34
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 46462125
3-(4-butoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 2792142
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyiminoacetamide
CID 175477457
(E)-N-(2-iodophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 55771428
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
(E)-N-[2-[[acetyl(methyl)amino]methyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 55778336
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 804776
3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54492485
(E)-N-[3-(dimethylamino)propyl]-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497194

Frequently Asked Questions

What is the IUPAC name of sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride?
The IUPAC name of sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride (CID 173345969) is sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride.
What is the SMILES notation for sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride?
The canonical SMILES for sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride is CN(C)CCCCCOc1ccc(C=CC(=O)Nc2cccc3c2OCCO3)cc1.[H-].[Na+].
What is the InChIKey of sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride?
The InChIKey is DAQVRYLIKOLCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4.Na.H/c1-26(2)15-4-3-5-16-28-20-12-9-19(10-13-20)11-14-23(27)25-21-7-6-8-22-24(21)30-18-17-29-22;;/h6-14H,3-5,15-18H2,1-2H3,(H,25,27);;/q;+1;-1.
What are the key properties of sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride?
sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride has a molecular weight of 434.51 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride is sourced from PubChem (CID 173345969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).